Journal of Biomolecular Structure and Dynamics, Volume 40, Issue 18 (2022)

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Journal of Biomolecular Structure and Dynamics, Volume 40, Issue 18 (2022)

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Research Articles

Article
Multi technique investigation on interaction between 5-(2-thiazolylazo)-2,4,6-triaminopyrimidine and HSA and BSA
Hamid Dezhampanah & Amineh Mousazadeh Moghaddam Pour
Pages: 8143-8154
Published online: 02 Apr 2021
AbstractforMulti technique investigation on interaction between 5-(2-thiazolylazo)-2,4,6-triaminopyrimidine and HSA and BSA | Full Text | References | PDF (2.6 MB) | EPUB
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Article
Brassica juncea (L.) Czern. leaves alleviate adjuvant-induced rheumatoid arthritis in rats via modulating the finest disease targets - IL2RA, IL18 and VEGFA
Dinesh Kumar Lakshmanan, Selvakumar Murugesan, Sasikala Rajendran, Guna Ravichandran, Abbirami Elangovan, Karthik Raju, Ragothaman Prathiviraj, Ramya Pandiyan & Sivasudha Thilagar
Pages: 8155-8168
Published online: 01 Apr 2021
AbstractforBrassica juncea (L.) Czern. leaves alleviate adjuvant-induced rheumatoid arthritis in rats via modulating the finest disease targets - IL2RA, IL18 and VEGFA | Full Text | References | PDF (4.2 MB) | EPUB | Supplemental
  • 269 Views
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Article
Potential aggregation hot spots in recombinant human keratinocyte growth factor: a computational study
Mansoureh Shahbazi Dastjerdeh, Mohammad Ali Shokrgozar, Hamzeh Rahimi & Majid Golkar
Pages: 8169-8184
Published online: 10 Apr 2021
AbstractforPotential aggregation hot spots in recombinant human keratinocyte growth factor: a computational study | Full Text | References | PDF (2.9 MB) | EPUB
  • 162 Views
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Article
Identification of novel multitarget antitubercular inhibitors against mycobacterial peptidoglycan biosynthetic Mur enzymes by structure-based virtual screening
Madhulata Kumari & Naidu Subbarao
Pages: 8185-8196
Published online: 07 Apr 2021
AbstractforIdentification of novel multitarget antitubercular inhibitors against mycobacterial peptidoglycan biosynthetic Mur enzymes by structure-based virtual screening | Full Text | References | PDF (2.2 MB) | EPUB | Supplemental
  • 375 Views
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Article
Binding of hydroxychloroquine and chloroquine dimers to palmitoyl-protein thioesterase 1 (PPT1) and its glycosylated forms: a computational approach
Gérard Vergoten & Christian Bailly
Pages: 8197-8205
Published online: 20 Apr 2021
AbstractforBinding of hydroxychloroquine and chloroquine dimers to palmitoyl-protein thioesterase 1 (PPT1) and its glycosylated forms: a computational approach | Full Text | References | PDF (2.6 MB) | EPUB
  • 257 Views
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Article
A study of Pb2+ induced unfolding and aggregation of arginine kinase from Euphausia superba: kinetics and computational simulation integrating study
Shang-Jun Yin, Jinhyuk Lee, Gyutae Lim, Zhongfa Chen, Guo-Ying Qian, Yue-Xiu Si & Yong-Doo Park
Pages: 8206-8215
Published online: 13 Apr 2021
AbstractforA study of Pb2+ induced unfolding and aggregation of arginine kinase from Euphausia superba: kinetics and computational simulation integrating study | Full Text | References | PDF (2.1 MB) | EPUB
  • 85 Views
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Article
In silico characterization of mutations circulating in SARS-CoV-2 structural proteins
Neha Periwal, Shravan B. Rathod, Ranjan Pal, Priya Sharma, Lata Nebhnani, Ravi P. Barnwal, Pooja Arora, Kinshuk Raj Srivastava & Vikas Sood
Pages: 8216-8231
Published online: 02 Apr 2021
AbstractforIn silico characterization of mutations circulating in SARS-CoV-2 structural proteins | Full Text | References | PDF (4.4 MB) | EPUB | Supplemental
  • 2428 Views
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Article
Synthesis of new urease enzyme inhibitors as antiulcer drug and computational study
Muhammad Taha, Sukinah Ismail, Syahrul Imran, Noor Barak Almandil, Munther Alomari, Fazal Rahim, Nizam Uddin, Shawkat Hayat, Khalid Zaman, Mohamad Ibrahim, Bandar Alghanem, Imadul Islam, Rai Khalid Farooq, Mohamed Boudjelal & Khalid Mohammed Khan
Pages: 8232-8247
Published online: 16 Apr 2021
AbstractforSynthesis of new urease enzyme inhibitors as antiulcer drug and computational study | Full Text | References | PDF (3.8 MB) | EPUB | Supplemental
  • 269 Views
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Article
Identification of potential inhibitors of Schistosoma mansoni purine nucleoside phosphorylase from neolignan compounds using molecular modelling approaches
Fábio José Bonfim Cardoso, Luciana Pereira Xavier, Agenor Valadares Santos, Humberto D’Muniz Pereira, Lourivaldo da Silva Santos & Fábio Alberto de Molfetta
Pages: 8248-8260
Published online: 08 Apr 2021
AbstractforIdentification of potential inhibitors of Schistosoma mansoni purine nucleoside phosphorylase from neolignan compounds using molecular modelling approaches | Full Text | References | PDF (2.3 MB) | EPUB | Supplemental
  • 240 Views
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Article
Docking and molecular dynamics predicted B-DNA and dihydropyrimidinone selenoesters interactions elucidating antiproliferative effects on breast adenocarcinoma cells
Jean C. Benassi, Flavio A. R. Barbosa, Graziâni Candiotto, Valdelúcia M. A. S. Grinevicius, Danilo Wilhelm Filho, Antônio L. Braga & Rozangela C. Pedrosa
Pages: 8261-8273
Published online: 13 Apr 2021
AbstractforDocking and molecular dynamics predicted B-DNA and dihydropyrimidinone selenoesters interactions elucidating antiproliferative effects on breast adenocarcinoma cells | Full Text | References | PDF (2.9 MB) | EPUB | Supplemental
  • 207 Views
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Article
The in silico mechanism of hVKOR interaction with acetaminophen and its metabolite, as well as N-acetyl cysteine: caution on application in COVID-19 patients
S. Ali Hashemi, Armita Kyani & S. Zahra Bathaie
Pages: 8274-8285
Published online: 20 Apr 2021
AbstractforThe in silico mechanism of hVKOR interaction with acetaminophen and its metabolite, as well as N-acetyl cysteine: caution on application in COVID-19 patients | Full Text | References | PDF (2.3 MB) | EPUB
  • 1209 Views
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Article
Molecular insights into a mechanism of resveratrol action using hybrid computational docking/CoMFA and machine learning approach
Akshara Pande, Mahesh Manchanda, Hans Raj Bhat, Partha Sarathi Bairy, Navin Kumar & Prashant Gahtori
Pages: 8286-8300
Published online: 08 Apr 2021
AbstractforMolecular insights into a mechanism of resveratrol action using hybrid computational docking/CoMFA and machine learning approach | Full Text | References | PDF (7.6 MB) | EPUB
  • 265 Views
  • 5 CrossRef citations
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Article
G-Quadruplex binding of cavity-containing anthraquinonesulfonyl-β-cyclodextrin conjugate. Effect of encapsulation of ethidium bromide and berberine
Suganthi Soundarapandian, Aleyamma Alexander, Archana Sumohan Pillai, Israel V. M. V. Enoch & Sameena Yousuf
Pages: 8301-8311
Published online: 15 Apr 2021
AbstractforG-Quadruplex binding of cavity-containing anthraquinonesulfonyl-β-cyclodextrin conjugate. Effect of encapsulation of ethidium bromide and berberine | Full Text | References | PDF (2.3 MB) | EPUB | Supplemental
  • 218 Views
  • 6 CrossRef citations
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Article
Biomolecular interaction mechanism of an anticancer drug, pazopanib with human serum albumin: a multi-spectroscopic and computational approach
Salanee Kandandapani, Md. Zahirul Kabir, Nor Farrah Wahidah Ridzwan, Saharuddin B. Mohamad & Saad Tayyab
Pages: 8312-8323
Published online: 19 Apr 2021
AbstractforBiomolecular interaction mechanism of an anticancer drug, pazopanib with human serum albumin: a multi-spectroscopic and computational approach | Full Text | References | PDF (2.4 MB) | EPUB
  • 234 Views
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Article
The role of positive charged residue in the proton-transfer mechanism of two-domain laccase from Streptomyces griseoflavus Ac-993
Azat Gabdulkhakov, Ilya Kolyadenko, Paulo Oliveira, Paula Tamagnini, Alisa Mikhaylina & Svetlana Tishchenko
Pages: 8324-8331
Published online: 19 Apr 2021
AbstractforThe role of positive charged residue in the proton-transfer mechanism of two-domain laccase from Streptomyces griseoflavus Ac-993 | Full Text | References | PDF (1.3 MB) | EPUB
  • 241 Views
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Article
Modulation of proteasome activity by curcumin and didemethylcurcumin
Tapan K. Khan, Youngki You, Thomas J. Nelson, Subrata Kundu, Saroj K. Pramanik & Joydip Das
Pages: 8332-8339
Published online: 20 Apr 2021
AbstractforModulation of proteasome activity by curcumin and didemethylcurcumin | Full Text | References | PDF (1.3 MB) | EPUB
  • 229 Views
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Article
Synthesis, α-glucosidase and α-amylase inhibitory activities, acute toxicity and molecular docking studies of thiazolidine-2,4-diones derivatives
Saad Fettach, Fatima Zahra Thari, Zakaria Hafidi, Hamza Tachallait, Khalid Karrouchi, Mohammed El achouri, Yahia Cherrah, Hassan Sefrioui, Khalid Bougrin & My El Abbes Faouzi
Pages: 8340-8351
Published online: 13 Apr 2021
AbstractforSynthesis, α-glucosidase and α-amylase inhibitory activities, acute toxicity and molecular docking studies of thiazolidine-2,4-diones derivatives | Full Text | References | PDF (2.4 MB) | EPUB | Supplemental
  • 517 Views
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Article
In silico validation of novel inhibitors of malarial aspartyl protease, plasmepsin V and antimalarial efficacy prediction
Prem Prakash Sharma, Sumit Kumar, Kumar Kaushik, Archana Singh, Indrakant K. Singh, Maria Grishina, Kailash C. Pandey, Pushpendra Singh, Vladimir Potemkin, Poonam , Geeta Singh & Brijesh Rathi
Pages: 8352-8364
Published online: 19 Apr 2021
AbstractforIn silico validation of novel inhibitors of malarial aspartyl protease, plasmepsin V and antimalarial efficacy prediction | Full Text | References | PDF (3.9 MB) | EPUB | Supplemental
  • 324 Views
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Article
Dissecting druggability of ABC transporter proteins in Mycobacterium species through network modeling
Prajakta Ingale, Bhagwat Lad, Ritika Kabra & Shailza Singh
Pages: 8365-8374
Published online: 23 Apr 2021
AbstractforDissecting druggability of ABC transporter proteins in Mycobacterium species through network modeling | Full Text | References | PDF (2.4 MB) | EPUB
  • 237 Views
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Article
Elucidation of the inhibitory activity of ivermectin with host nuclear importin α and several SARS-CoV-2 targets
Martiniano Bello
Pages: 8375-8383
Published online: 10 Apr 2021
AbstractforElucidation of the inhibitory activity of ivermectin with host nuclear importin α and several SARS-CoV-2 targets | Full Text | References | PDF (1.3 MB) | EPUB | Supplemental
  • 3051 Views
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Article
Docking and molecular dynamics studies of potential new leads against DBL3x derived from chondroitin sulfate A (CSA): a new approach for the treatment of malaria
Joao P. M. Spadeto, Rodrigo A. Cormanich, Tanos C. C. Franca, Steven R. LaPlante & Arlan S. Goncalves
Pages: 8384-8393
Published online: 16 Apr 2021
AbstractforDocking and molecular dynamics studies of potential new leads against DBL3x derived from chondroitin sulfate A (CSA): a new approach for the treatment of malaria | Full Text | References | PDF (3.1 MB) | EPUB | Supplemental
  • 280 Views
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Article
Concentration-dependent mode of binding of drug oxatomide with DNA: multi-spectroscopic, voltammetric and metadynamics simulation analysis
Sundararajan Ponkarpagam, Govindaraj Mahalakshmi, Kailasam N. Vennila & Kuppanagounder P. Elango
Pages: 8394-8404
Published online: 24 Apr 2021
AbstractforConcentration-dependent mode of binding of drug oxatomide with DNA: multi-spectroscopic, voltammetric and metadynamics simulation analysis | Full Text | References | PDF (2.5 MB) | EPUB | Supplemental
  • 206 Views
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Article
Repurposing of the herbal formulations: molecular docking and molecular dynamics simulation studies to validate the efficacy of phytocompounds against SARS-CoV-2 proteins
Chinmayi Joshi, Armi Chaudhari, Chaitanya Joshi, Madhvi Joshi & Snehal Bagatharia
Pages: 8405-8419
Published online: 14 May 2021
AbstractforRepurposing of the herbal formulations: molecular docking and molecular dynamics simulation studies to validate the efficacy of phytocompounds against SARS-CoV-2 proteins | Full Text | References | PDF (4.2 MB) | EPUB | Supplemental
  • 2192 Views
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Article
Deep-learning based repurposing of FDA-approved drugs against Candida albicans dihydrofolate reductase and molecular dynamics study
Tanuja Joshi, Hemlata Pundir & Subhash Chandra
Pages: 8420-8436
Published online: 21 Apr 2021
AbstractforDeep-learning based repurposing of FDA-approved drugs against Candida albicans dihydrofolate reductase and molecular dynamics study | Full Text | References | PDF (4.6 MB) | EPUB
  • 339 Views
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Article
Computational and SAXS-based structure insights of pectin acetyl esterase (CtPae12B) of family 12 carbohydrate esterase from Clostridium thermocellum ATCC 27405
Jebin Ahmed, Krishan Kumar, Kedar Sharma, Carlos M. G. A. Fontes & Arun Goyal
Pages: 8437-8454
Published online: 16 Apr 2021
AbstractforComputational and SAXS-based structure insights of pectin acetyl esterase (CtPae12B) of family 12 carbohydrate esterase from Clostridium thermocellum ATCC 27405 | Full Text | References | PDF (5.3 MB) | EPUB
  • 617 Views
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Article
Evaluation of the antiglycating potential of thymoquinone and its interaction with BSA
Dinesh Kumar, Amisha Desa, Sana Chougle, Shruti G. Bhatkalkar, Shilpee Sachar, C. Selvaa Kumar & Ahmad Ali
Pages: 8455-8463
Published online: 28 Apr 2021
AbstractforEvaluation of the antiglycating potential of thymoquinone and its interaction with BSA | Full Text | References | PDF (2.3 MB) | EPUB | Supplemental
  • 218 Views
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Article
Virtual screening of quinoline derived library for SARS-COV-2 targeting viral entry and replication
Anju Anju, Shubhra Chaturvedi, Vishakha Chaudhary, Pradeep Pant, Firasat Hussain & Anil Kumar Mishra
Pages: 8464-8493
Published online: 25 May 2021
AbstractforVirtual screening of quinoline derived library for SARS-COV-2 targeting viral entry and replication | Full Text | References | PDF (8.5 MB) | EPUB | Supplemental
  • 1442 Views
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Article
Integrated support vector machine and pharmacophore based virtual screening driven identification of thiophene carboxamide scaffold containing compound as potential PARP1 inhibitor
Maninder Singh, Jyotika Rajawat, Jitendra Kuldeep, Nidhi Shukla, Durga Prasad Mishra & Mohammad Imran Siddiqi
Pages: 8494-8507
Published online: 05 May 2021
AbstractforIntegrated support vector machine and pharmacophore based virtual screening driven identification of thiophene carboxamide scaffold containing compound as potential PARP1 inhibitor | Full Text | References | PDF (2.5 MB) | EPUB | Supplemental
  • 441 Views
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Article
Multifaceted role of drugs: a potential weapon to outsmart Mycobacterium tuberculosis resistance by targeting its essential ThyX
Sana Tanweer, Salma Jamal, Seema Mehra, Najumu Saqib, Faraz Ahmad, Faizan, Abhinav Grover & Sonam Grover
Pages: 8508-8517
Published online: 16 Apr 2021
AbstractforMultifaceted role of drugs: a potential weapon to outsmart Mycobacterium tuberculosis resistance by targeting its essential ThyX | Full Text | References | PDF (2 MB) | EPUB
  • 214 Views
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Article
Predictive hybrid paradigm for cytotoxic activity of 1,3,4-thiadiazole derivatives as CDK6 inhibitors against human (MCF-7) breast cancer cell line and its structural modifications: rational for novel cancer therapeutics
Prosper Obed Chukwuemeka, Haruna Isiyaku Umar, Opeyemi Iwaloye, Oluwaseyi Matthew Oretade, Christopher Busayo Olowosoke, Oyeyemi Janet Oretade & Michael Omoniyi Elabiyi
Pages: 8518-8537
Published online: 23 Apr 2021
AbstractforPredictive hybrid paradigm for cytotoxic activity of 1,3,4-thiadiazole derivatives as CDK6 inhibitors against human (MCF-7) breast cancer cell line and its structural modifications: rational for novel cancer therapeutics | Full Text | References | PDF (4.2 MB) | EPUB
  • 165 Views
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Article
Role of the transfer ribonucleic acid (tRNA) bound magnesium ions in the charging step of aminoacylation reaction in the glutamyl tRNA synthetase and the seryl tRNA synthetase bound with cognate tRNA
Amrita Saha & Nilashis Nandi
Pages: 8538-8559
Published online: 24 Apr 2021
AbstractforRole of the transfer ribonucleic acid (tRNA) bound magnesium ions in the charging step of aminoacylation reaction in the glutamyl tRNA synthetase and the seryl tRNA synthetase bound with cognate tRNA | Full Text | References | PDF (6 MB) | EPUB | Supplemental
  • 166 Views
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Article
Theoretical study of the vibrational properties of L-alanine and its zwitterionic form in the gas phase and in solution
Myriam Rahmani & Mohammed El Amine Benmalti
Pages: 8560-8568
Published online: 10 May 2021
AbstractforTheoretical study of the vibrational properties of L-alanine and its zwitterionic form in the gas phase and in solution | Full Text | References | PDF (1.2 MB) | EPUB
  • 130 Views
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Article
In vitro and in silico growth inhibitory, anti-ovarian & anti-lung carcinoma effects of 1,5 diarylpenta-1,4-dien-3-one as synthetically modified curcumin analogue
Deepak Chowrasia, Asif Jafri, Iqbal Azad, Juhi Rais, Nisha Sharma, Fahad Khan, Ajay Kumar, Sudhir Kumar & Md Arshad
Pages: 8569-8586
Published online: 06 May 2021
AbstractforIn vitro and in silico growth inhibitory, anti-ovarian & anti-lung carcinoma effects of 1,5 diarylpenta-1,4-dien-3-one as synthetically modified curcumin analogue | Full Text | References | PDF (4.7 MB) | EPUB | Supplemental
  • 302 Views
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Article
Computational study to evaluate the potency of phytochemicals in Boerhavia diffusa and the impact of point mutation on cyclin-dependent kinase 2-associated protein 1
Satya Narayan Sahu, Sneha Shriparna Satpathy, Chandana Mohanty & Subrat Kumar Pattanayak
Pages: 8587-8601
Published online: 20 Apr 2021
AbstractforComputational study to evaluate the potency of phytochemicals in Boerhavia diffusa and the impact of point mutation on cyclin-dependent kinase 2-associated protein 1 | Full Text | References | PDF (3.3 MB) | EPUB | Supplemental
  • 163 Views
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Article
Tridentate imidazole-based Schiff base metal complexes: molecular docking, structural and biological studies
R. Reshma, R. Selwin Joseyphus, D. Arish, R. Jaya Reshmi Jaya & J. Johnson
Pages: 8602-8614
Published online: 24 Apr 2021
AbstractforTridentate imidazole-based Schiff base metal complexes: molecular docking, structural and biological studies | Full Text | References | PDF (2 MB) | EPUB | Supplemental
  • 487 Views
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